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NCID-ZINC04916993

 MMsINC code: MMs02415980
Type: Neutral
Formula: C33H56O2
SMILES:   O(C(=O)CCC(C)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12,22-24,26-30H,8-11,13-21H2,1-7H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.809 g/mol  logS: -12.7024  SlogP: 9.3758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029535  Sterimol/B1: 2.90057  Sterimol/B2: 3.71174  Sterimol/B3: 4.96676
  Sterimol/B4: 5.24499  Sterimol/L: 27.4969 
 
 Surface and Volume Properties
  Accessible surface: 854.847  Positive charged surface: 638.72  Negative charged surface: 216.126  Volume: 542.125
  Hydrophobic surface: 689.622  Hydrophilic surface: 165.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.